H LATTICE,NONEQUIV.ATOMS 9 189 P-62m MODE OF CALC=RELA unit=bohr 20.259754 20.259754 9.575242 90.000000 90.000000120.000000 ATOM -1: X=0.27000000 Y=0.45600000 Z=0.00000000 MULT= 6 ISPLIT=15 -1: X=0.18600000 Y=0.73000000 Z=0.00000000 -1: X=0.45600000 Y=0.27000000 Z=0.00000000 -1: X=0.54400000 Y=0.81400000 Z=0.00000000 -1: X=0.81400000 Y=0.54400000 Z=0.00000000 -1: X=0.73000000 Y=0.18600000 Z=0.00000000 Y NPT= 781 R0=.000010000 RMT= 2.00000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.42500000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT=15 -2: X=0.57500000 Y=0.57500000 Z=0.50000000 -2: X=0.00000000 Y=0.42500000 Z=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.00000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.79700000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT=15 -3: X=0.20300000 Y=0.20300000 Z=0.50000000 -3: X=0.00000000 Y=0.79700000 Z=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.00000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15400000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=15 -4: X=0.84600000 Y=0.84600000 Z=0.00000000 -4: X=0.00000000 Y=0.15400000 Z=0.00000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT=15 -5: X=0.66666667 Y=0.33333333 Z=0.50000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.27700000 Y=0.47000000 Z=0.50000000 MULT= 6 ISPLIT=15 -6: X=0.19300000 Y=0.72300000 Z=0.50000000 -6: X=0.47000000 Y=0.27700000 Z=0.50000000 -6: X=0.53000000 Y=0.80700000 Z=0.50000000 -6: X=0.80700000 Y=0.53000000 Z=0.50000000 -6: X=0.72300000 Y=0.19300000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.33100000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=15 -7: X=0.66900000 Y=0.66900000 Z=0.00000000 -7: X=0.00000000 Y=0.33100000 Z=0.00000000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.46300000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=15 -8: X=0.53700000 Y=0.53700000 Z=0.00000000 -8: X=0.00000000 Y=0.46300000 Z=0.00000000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.78200000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=15 -9: X=0.21800000 Y=0.21800000 Z=0.00000000 -9: X=0.00000000 Y=0.78200000 Z=0.00000000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000